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Molecule
3-Ethoxy-4-(Ethoxycarbonyl)Benzeneacetic Acid
CAS: 99469-99-5 · C13H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99469-99-5
- Molecular Formula
- C13H16O5
- Molecular Mass
- 252.27 g/mol
Identifiers
CAS Registry Number
99469-99-5
SMILES
CCOC(=O)c1ccc(CC(=O)O)cc1OCC
InChI Key
OTGSESBEJUHCES-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
Names and Synonyms
- 3-Ethoxy-4-(Ethoxycarbonyl)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 3-ethoxy-4-(ethoxycarbonyl)- Synonym
- 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid Synonym
- [3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid Synonym
- Ethyl 4-carboxymethyl-2-ethoxybenzoate Synonym
- 2-[3-Ethoxy-4-(ethoxycarbonyl)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.27 g/mol | CAS Common Chemistry |
| 252.26599999999993 g/mol | RDKit | |
| 252.266 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1OCC)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OTGSESBEJUHCES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| 72.83 Ų | RDKit | |
| LogP | 1.8891 | RDKit |
| 1.95 | chempirical lib | |
| Molar Refractivity | 64.90730000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 252.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 252.27 g/mol. Edit any field — others recompute live.
